N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 339440
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: C(=O)(N(C1CC1)Cc1cc2c(OCO2)cc1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(N(C1CC1)Cc1ccc2c(c1)OCO2)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C21H18N4O3/c26-21(16-10-23-20(24-11-16)15-5-7-22-8-6-15)25(17-2-3-17)12-14-1-4-18-19(9-14)28-13-27-18/h1,4-11,17H,2-3,12-13H2
• InChIKey: WXQNMPVKQSPQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2599235
• LogD (pH = 7.4): 2.2618406
• Log P: 2.2618651
• 摩尔折射率: 112.439 cm^3
• 极化性: 39.453552 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.02
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 5